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Geometry Comparison

BrF5 (bromine pentafluoride)


distance is atom 1 (Br) to atom 2 (F)

Experimental bond length is 1.689  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.823
PM3 1.781
PM6 1.757
composite G2 1.683
G3B3 1.752
G4 1.728

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF   1.713 1.704 1.784 1.683 1.683 1.680 1.693 1.693 1.650 1.654 1.668 1.702 1.653 1.684   1.653
density functional LSDA 1.931 1.793 1.743 1.856 1.738 1.738 1.743 1.756 1.756 1.698     1.755 1.718 1.748    
BLYP   1.862 1.797 1.921 1.753 1.793 1.800 1.813 1.813 1.743       1.770 1.802    
B1B95     1.739 1.849 1.731 1.731 1.732 1.748 1.748 1.693     1.749 1.706 1.737 1.706  
B3LYP   1.798 1.758 1.868 1.750 1.750 1.753 1.767 1.767 1.708   1.744 1.767 1.725 1.756 1.730  
B3LYPultrafine                               1.730  
B3PW91   1.790 1.750 1.858 1.740 1.740 1.742 1.757 1.757 1.700     1.757 1.714 1.745    
mPW1PW91   1.778 1.742 1.848 1.732 1.732 1.733 1.747 1.747 1.693     1.749 1.706 1.737    
M06-2X     1.733   1.724           1.698            
PBEPBE   1.839 1.778 1.901 1.773 1.773 1.779 1.792 1.792 1.728     1.790 1.749 1.782    
PBE1PBE         1.732                        
HSEh1PBE   1.753     1.738   1.741             1.713      
TPSSh         1.751   1.752     1.712       1.728      
wB97X-D     1.752   1.738   1.740   1.749     1.732 1.740 1.712   1.712  
B97D3   1.757     1.751   1.747   1.752   1.742 1.774   1.742   1.745 1.744
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.779 1.749 1.881 1.744 1.740 1.742 1.749 1.752 1.696   1.728 1.757 1.707 1.743 1.706  
MP2=FULL   1.779 1.748 1.880 1.740 1.735 1.738 1.751 1.751       1.756 1.704      
MP3         1.729   1.732                    
MP3=FULL         1.728   1.731                    
MP4   1.796     1.746                        
B2PLYP         1.745                 1.720      
B2PLYP=FULLultrafine         1.743               1.762 1.714   1.713  
Configuration interaction CID   1.742 1.725 1.821 1.704                        
CISD   1.743 1.726 1.823 1.704                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.774 1.748 1.865 1.732 1.732 1.734           1.751        
QCISD(T)         1.745                        
Coupled Cluster CCD   1.769 1.744 1.862 1.732 1.728 1.729           1.746        
CCSD         1.731                        
CCSD(T)         1.743                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.828   1.822   1.802 1.807     1.645
density functional B1B95 1.885                
B3LYP 1.904   1.900   1.884 1.887     1.729
PBEPBE                 1.746
Moller Plesset perturbation MP2 1.922   1.914   1.903 1.902     1.706
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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